Compound Detail
CHEMBL111919
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Basic Information
| ChEMBL ID | CHEMBL111919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQDFAIQHVHQOKG-JOCHJYFZSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
2.92
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.21
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 6.47 | 6.47 | 340.0 | 2 |
| Histone deacetylase CHEMBL2095943 | IC50 | 6.41 | 6.41 | 390.0 | 2 |
| Friend leukemia cell line CHEMBL614499 | IC50 | 4.12 | 4.12 | 76000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase HD2 | IC50 | = | 340.0 | nM | 6.47 | Inhibitory concentration against maize Histone deacetylase 2 | 14613312 |
| Histone deacetylase HD2 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of in vitro enzyme activity measured in a highly purified maize Histo... | 12109913 |
| Histone deacetylase | IC50 | = | 390.0 | nM | 6.41 | Inhibitory concentration against rat liver Histone deacetylase | 14613312 |
| Histone deacetylase | IC50 | = | 390.0 | nM | 6.41 | Inhibition of in vitro enzyme activity measured in partially purified rat liver ... | 12109913 |
| Friend leukemia cell line | IC50 | = | 76000.0 | nM | 4.12 | Inhibitory concentration against friend cells proliferation | 14613312 |
| Friend leukemia cell line | IC50 | = | 76000.0 | nM | 4.12 | Tested in vivo for the inhibition of proliferation of friend leukemic cells | 12109913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613312 | 10.1021/jm0303094 | Histone deacetylase HD2 | 1 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 1 |
| 14613312 | 10.1021/jm0303094 | Friend leukemia cell line | 1 |
| 12109913 | 10.1021/jm0208119 | Histone deacetylase HD2 | 1 |
| 12109913 | 10.1021/jm0208119 | Histone deacetylase | 1 |
| 12109913 | 10.1021/jm0208119 | Friend leukemia cell line | 1 |
Data from ChEMBL 36 via Core Engine